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BioLiP

PDB CCD ID: A1D50
Number of entries in BioLiP: 2
Chemical formula: C27 H28 Br N5 O6
InChI: InChI=1S/C27H28BrN5O6/c28-16-13-19(27(36)32-9-11-39-12-10-32)25(23(14-16)33(37)38)30-21-7-3-4-8-22(21)31-26(35)18-15-24(34)29-20-6-2-1-5-17(18)20/h1-2,5-6,13-15,21-22,30H,3-4,7-12H2,(H,29,34)(H,31,35)/t21-,22+/m1/s1
InChIKey: KFFVXVXATZDEKJ-YADHBBJMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CC(=O)N2)C(=O)N[C@H]3CCCC[C@H]3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CC(=O)N2)C(=O)NC3CCCCC3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5
CACTVS 3.385[O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC(=O)Nc5ccccc45
CACTVS 3.385[O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[CH]3CCCC[CH]3NC(=O)C4=CC(=O)Nc5ccccc45
Name:~{N}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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